Chemoinformaics analysis of Phenol, 2-ethenyl-6-methoxy-
Molecular Weight | 150.177 | nRot | 2 |
Heavy Atom Molecular Weight | 140.097 | nRig | 7 |
Exact Molecular Weight | 150.068 | nRing | 1 |
Solubility: LogS | -2.29 | nHRing | 0 |
Solubility: LogP | 2.349 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 23.3019 |
nHD | 1 | BPOL | 11.7681 |
QED | 0.699 |
Synth | 2.093 |
Natural Product Likeliness | 0.607 |
NR-PPAR-gamma | 0.891 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.007 |
HIA | 0.004 |
CACO-2 | -4.456 |
MDCK | 0.0000304 |
BBB | 0.615 |
PPB | 0.893633 |
VDSS | 0.867 |
FU | 0.0917746 |
CYP1A2-inh | 0.799 |
CYP1A2-sub | 0.922 |
CYP2c19-inh | 0.233 |
CYP2c19-sub | 0.83 |
CYP2c9-inh | 0.098 |
CYP2c9-sub | 0.889 |
CYP2d6-inh | 0.142 |
CYP2d6-sub | 0.903 |
CYP3a4-inh | 0.073 |
CYP3a4-sub | 0.331 |
CL | 12.138 |
T12 | 0.855 |
hERG | 0.017 |
Ames | 0.1 |
ROA | 0.813 |
SkinSen | 0.853 |
Carcinogencity | 0.823 |
EI | 0.989 |
Respiratory | 0.682 |
NR-Aromatase | 0.334 |
Antiviral | No |
Prediction | 0.891738 |